Enhanced Electrocatalytic C-N Coupling through Essential Electrochemical Potential Modulation of Cluster-Modified MXene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10258128" target="_blank" >RIV/61989100:27740/25:10258128 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/25:10502240
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/10.1002/smll.202502091" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/smll.202502091</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/smll.202502091" target="_blank" >10.1002/smll.202502091</a>
Alternative languages
Result language
angličtina
Original language name
Enhanced Electrocatalytic C-N Coupling through Essential Electrochemical Potential Modulation of Cluster-Modified MXene
Original language description
Urea stands as a vital industrial material with notable applications in energy and agriculture. However, the Haber-Bosch synthesis process, characterized by high energy consumption and emissions, poses significant challenges. Electrocatalytic C-N coupling offers a promising alternative but is constrained by the scarcity of efficient catalysts. In this work, Cr4/Ti2CO2 is emerged as an optimal candidate with a remarkable low overpotential of 0.29 V and a kinetic energy barrier of 0.40 eV. A comprehensive investigation into the influence of electrochemical potential on C-N coupling revealed that the d orbitals of active sites in different chemical environments within the clusters led to distinct hybridization mechanisms with the pi* orbitals of adsorbed N2, which is defined as Mixed Cooperative Orbital Hybridization Mechanism. Specifically, the synergistic activation of the N equivalent to N bond by the d(x2-y2) of top atom and the d-band center of bottom atoms determined the critical step C-N coupling energy barrier under electrode potential regulation. Additionally, Cr4/Ti2CO2 demonstrated optimal catalytic activity at a potential of 0.40 V versus the reversible hydrogen electrode (RHE) under acidic conditions (pH 0). These findings not only rationalize the design of an efficient electrocatalyst for urea synthesis but also elucidates the electronic mechanisms underlying potential-dependent catalytic activity.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
—
Continuities
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Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Small
ISSN
1613-6810
e-ISSN
1613-6829
Volume of the periodical
21
Issue of the periodical within the volume
27
Country of publishing house
DE - GERMANY
Number of pages
12
Pages from-to
2502091
UT code for WoS article
001490170900001
EID of the result in the Scopus database
2-s2.0-105005443472